MMsINC Database Search


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MMsINC code: MMs00435817

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

S(Cc1ccccc1)CCNC(=O)c1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C21H26N2O2S/c24-21(22-10-15-26-17-19-4-2-1-3-5-19)20-8-6-18(7-9-20)16-23-11-13-25-14-12-23/h1-9H,10-17H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8355 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -4.42933	SlogP: 2.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0271822	Sterimol/B1: 3.67686	Sterimol/B2: 3.68931	Sterimol/B3: 3.73413
Sterimol/B4: 4.27972	Sterimol/L: 23.7911

Surface and Volume Properties
Accessible surface: 700.452	Positive charged surface: 489.77	Negative charged surface: 210.682	Volume: 378
Hydrophobic surface: 583.643	Hydrophilic surface: 116.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00435816
ASINEX-ZINC05014963